CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17417_p0 (6362)

Formula C₁₃H₁₈N₂O₃

MW 250.3

InChIKey KTZNZCYTXQYEHT-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.0573

PSA 95.58

MR 70.3231

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.16443

PM7_Total_Energy_ev -3097.79409

PM7_Electronic_Energy_ev -19076.85538

PM7_Dipole_Debye 2.00273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 301.36

PM7_COSMO_Volue_cubic_ang 314.39

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.846139446932107

OPENEYE_Name (~{E})-~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCCCN)O)O

Canonical_SMILES NCCCCNC(=O)/C=C/c1ccc(c(c1)O)O

InChI 1/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/f/h15H

InChI_3D 1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+

AuxInfo 1/1/N:10,11,1,7,2,8,12,13,3,4,5,6,9,14,15,17,18,16/F:m/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s9s13;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.8116,-.9427,0;6.3128,-.0774,0;8.0434,-1.0799,0;7.5422,-1.9452,0;4.9463,-.4414,0;5.4475,.4239,0;9.0915,-1.7644,0;8.6574,-2.5138,0;4.3323,.9925,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI17417_p0;ChEBI182693_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p0.sdf

Formula	C₁₃H₁₈N₂O₃
MW	250.3
InChIKey	KTZNZCYTXQYEHT-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.0573
PSA	95.58
MR	70.3231
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.16443
PM7_Total_Energy_ev	-3097.79409
PM7_Electronic_Energy_ev	-19076.85538
PM7_Dipole_Debye	2.00273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	301.36
PM7_COSMO_Volue_cubic_ang	314.39
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.846139446932107
OPENEYE_Name	(~{E})-~{N}-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCN)O)O
Canonical_SMILES	NCCCCNC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/f/h15H
InChI_3D	1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+
AuxInfo	1/1/N:10,11,1,7,2,8,12,13,3,4,5,6,9,14,15,17,18,16/F:m/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s9s13;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.9275,-1.0113,0;6.0622,-.51,0;7.7928,-1.5125,0;5.1969,-.0088,0;8.6581,-2.0138,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;7.1781,-.5786,0;6.6769,-1.4439,0;5.8116,-.9427,0;6.3128,-.0774,0;8.0434,-1.0799,0;7.5422,-1.9452,0;4.9463,-.4414,0;5.4475,.4239,0;9.0915,-1.7644,0;8.6574,-2.5138,0;4.3323,.9925,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI17417_p0;ChEBI182693_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17417_p0.sdf